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L-Proline, 4-Cyclohexyl-, Hydrochloride (1:1), (4S)-
CAS: 90657-55-9 | C11H20ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90657-55-9
Molecular Formula:
C11H20ClNO2
Molecular Mass:
233.74 g/mol
Names and Synonyms:
L-Proline, 4-Cyclohexyl-, Hydrochloride (1:1), (4S)-
L-Proline, 4-cyclohexyl-, hydrochloride (1:1), (4S)-
L-Proline, 4-cyclohexyl-, hydrochloride, trans-
L-Proline, 4-cyclohexyl-, hydrochloride, (4S)-
trans-4-Cyclohexyl-L-proline hydrochloride
Identifiers:
SMILES:
Cl.O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1
InChI:
InChI=1S/C11H19NO2.ClH/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8;/h8-10,12H,1-7H2,(H,13,14);1H/t9-,10+;/m1./s1
Key Properties
Melting Point
172-174 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.74 g/mol | CAS Common Chemistry |
| 233.73899999999992 g/mol | RDKit | |
| 233.11825656 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C1NCC(C1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO2.ClH/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8;/h8-10,12H,1-7H2,(H,13,14);1H/t9-,10+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BHGFUQJUTOVQOS-UXQCFNEQSA-N | CAS Common Chemistry |
| Melting Point | 172-174 °C | CAS Common Chemistry |
| Name | L-Proline, 4-cyclohexyl-, hydrochloride (1:1), (4S)- | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 2.0512 | RDKit |
| Molar Refractivity | 61.35650000000004 | RDKit |
